GENERAL INFO

Title: 000143246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -456.066906646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7039 0.0000 -1.1343 4.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0556 -48.7732 -51.0865 -0.0001 5.9847 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -456.066911794 Eh
Zero-point correction 0.086730 Eh
Thermal correction to Energy 0.093441 Eh
Thermal correction to Enthalpy 0.094385 Eh
Thermal correction to Gibbs Free Energy 0.055619 Eh
Sum of electronic and zero-point Energies -455.980181 Eh
Sum of electronic and thermal Energies -455.973471 Eh
Sum of electronic and thermal Enthalpies -455.972527 Eh
Sum of electronic and thermal Free Energies -456.011293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6759 0.0000 -1.2442 4.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3981 -48.7732 -50.7863 -0.0001 5.8499 0.0001

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